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- 5 of 5 defined stereocentres
Estr-4-ene-3,11,17-trione
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34
InChI=1S/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h8,12-14,17H,2-7,9H2,1H3/t12-,13-,14-,17+,18-/m0/s1
QLNOWXZCDMQJRK-PUMWCKSCSA-N
CSID:133457, http://www.chemspider.com/Chemical-Structure.133457.html (accessed 16:27, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.66 (Adapted Stein & Brown method) Melting Pt (deg C): 164.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-007 (Modified Grain method) Subcooled liquid VP: 9.51E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2234 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2748.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.870E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -9.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4478 Biowin2 (Non-Linear Model) : 0.0157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2868 (weeks-months) Biowin4 (Primary Survey Model) : 3.2145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4755 Biowin6 (MITI Non-Linear Model): 0.1602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5092 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00127 Pa (9.51E-006 mm Hg) Log Koa (Koawin est ): 10.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00237 Octanol/air (Koa) model: 0.00516 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0787 Mackay model : 0.159 Octanol/air (Koa) model: 0.292 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.0750 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.043 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2801 Log Koc: 3.447 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.96 (estimated) Volatilization from Water: Henry LC: 1.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.347E+007 hours (3.895E+006 days) Half-Life from Model Lake : 1.02E+009 hours (4.249E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000153 1.34 1000 Water 41.1 900 1000 Soil 58.8 1.8e+003 1000 Sediment 0.086 8.1e+003 0 Persistence Time: 1.05e+003 hr
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